3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-(4-methylbenzenesulfonyl)-1H-indole

• ChemBase编号: 532759
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: S(=O)(=O)(n1cc(c2nc3c([nH]2)CCNC3)c2c1cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cc(c2c1cccc2)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C21H20N4O2S/c1-14-6-8-15(9-7-14)28(26,27)25-13-17(16-4-2-3-5-20(16)25)21-23-18-10-11-22-12-19(18)24-21/h2-9,13,22H,10-12H2,1H3,(H,23,24)
• InChIKey: ZWHYHMAGZLPEJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-(4-methylbenzenesulfonyl)-1H-indole
• IUPAC传统名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-(4-methylbenzenesulfonyl)indole
• 别名: 2-{1-[(4-methylphenyl)sulfonyl]-1H-indol-3-yl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.881823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23705441
• LogD (pH = 7.4): 1.9656332
• Log P: 2.7921124
• 摩尔折射率: 119.2857 cm^3
• 极化性: 44.355915 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.63
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3